CID 54594582

2-[(2,2-difluoroethyl)sulfanyl]-5-fluoroaniline

Structural Information

Molecular Formula
C8H8F3NS
SMILES
C1=CC(=C(C=C1F)N)SCC(F)F
InChI
InChI=1S/C8H8F3NS/c9-5-1-2-7(6(12)3-5)13-4-8(10)11/h1-3,8H,4,12H2
InChIKey
JJNXZUOUXQNKSW-UHFFFAOYSA-N
Compound name
2-(2,2-difluoroethylsulfanyl)-5-fluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.03296 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.04024 136.1
[M+Na]+ 230.02218 144.7
[M-H]- 206.02568 135.7
[M+NH4]+ 225.06678 155.2
[M+K]+ 245.99612 140.7
[M+H-H2O]+ 190.03022 127.6
[M+HCOO]- 252.03116 151.6
[M+CH3COO]- 266.04681 187.6
[M+Na-2H]- 228.00763 136.5
[M]+ 207.03241 132.7
[M]- 207.03351 132.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.